748472
  -OEChem-01081813403D

 40 41  0     1  0  0  0  0  0999 V2000
    2.7640   -2.3410    0.8115 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270    2.9483    2.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7717   -2.9922   -0.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5260    3.1465    1.3406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8457   -0.6172   -1.1641 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.1603    0.0545   -2.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0001    1.0463   -1.7768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6349   -0.3166   -1.2993 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8617    0.1981    0.6751 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5443   -0.7559   -0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0040    1.6706    0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5920   -0.1556    0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0615   -0.3057   -1.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294    2.0257   -0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257   -0.0709   -0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875   -0.5628    2.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7440   -1.1383   -2.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6219   -2.1665    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655    3.4356   -1.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5873    2.6674    1.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7757   -0.3987   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4373   -0.8905    2.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2814   -0.8084    1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842   -3.6724    1.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3749    0.0779    1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3935    1.3495   -2.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0217    0.2490   -1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4415   -0.6313    2.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7805   -2.1995   -2.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7748   -0.7975   -2.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2132   -1.0529   -3.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7202    3.6746   -1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2678    4.1803   -0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257    3.5496   -2.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8307   -1.2097    3.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3273   -1.0717    1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3937    3.6111    2.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1780   -3.9703    1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9281   -3.6842    1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0599   -4.3683    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 20  1  0  0  0  0
  2 37  1  0  0  0  0
  3 18  2  0  0  0  0
  4 20  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 26  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  2  0  0  0  0
 10 18  1  0  0  0  0
 11 14  2  0  0  0  0
 11 20  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  1  0  0  0  0
 15 27  1  0  0  0  0
 16 22  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <DATABASE_ID>
DBMET01902

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JPXPPUOCSLMCHK-CQSZACIVSA-N/SDF?record_type=3d

> <SMILES>
COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H16N2O6/c1-8-12(15(19)20)14(13(9(2)17-8)16(21)24-3)10-5-4-6-11(7-10)18(22)23/h4-7,14,17H,1-3H3,(H,19,20)/t14-/m1/s1

> <INCHI_KEY>
JPXPPUOCSLMCHK-CQSZACIVSA-N

> <FORMULA>
C16H16N2O6

> <MOLECULAR_WEIGHT>
332.312

> <EXACT_MASS>
332.100836243

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
31.972436547635386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-5-(methoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
1.436266892333333

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5077618546430354

> <JCHEM_PKA_STRONGEST_BASIC>
-6.939791148056316

> <JCHEM_POLAR_SURFACE_AREA>
118.77

> <JCHEM_REFRACTIVITY>
86.3914

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-5-(methoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$